2-bromo-9H-thioxanthene

C13H9BrS — CID 10660130

IUPAC2-bromo-9H-thioxanthene
SMILESBrc1ccc2c(c1)Cc1ccccc1S2
InChIInChI=1S/C13H9BrS/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-6,8H,7H2
InChIKeyYYNRXAVNKLETAN-UHFFFAOYSA-N
MW277.19 g/mol
LogP4.50
Rot. Bonds

About 2-bromo-9H-thioxanthene

2-bromo-9H-thioxanthene (PubChem CID 10660130) has the molecular formula C13H9BrS and a molecular weight of 277.19 g/mol. Its IUPAC name is 2-bromo-9H-thioxanthene.

Molecular Properties

Compound Name2-bromo-9H-thioxanthene
PubChem CID10660130
Molecular FormulaC13H9BrS
Molecular Weight277.19 g/mol
Exact Mass275.96
IUPAC Name2-bromo-9H-thioxanthene
SMILESBrc1ccc2c(c1)Cc1ccccc1S2
InChIInChI=1S/C13H9BrS/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-6,8H,7H2
InChIKeyYYNRXAVNKLETAN-UHFFFAOYSA-N
XLogP4.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-9H-thioxanthene?
The IUPAC name of 2-bromo-9H-thioxanthene (CID 10660130) is 2-bromo-9H-thioxanthene.
What is the SMILES notation for 2-bromo-9H-thioxanthene?
The canonical SMILES for 2-bromo-9H-thioxanthene is Brc1ccc2c(c1)Cc1ccccc1S2.
What is the InChIKey of 2-bromo-9H-thioxanthene?
The InChIKey is YYNRXAVNKLETAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrS/c14-11-5-6-13-10(8-11)7-9-3-1-2-4-12(9)15-13/h1-6,8H,7H2.
What are the key properties of 2-bromo-9H-thioxanthene?
2-bromo-9H-thioxanthene has a molecular weight of 277.19 g/mol, XLogP of 4.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9H-thioxanthene is sourced from PubChem (CID 10660130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).